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ID: ALA145377
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c3c(C)c4ccnc(COC(C)=O)c4cc3c2c1
Standard InChI: InChI=1S/C20H18N2O3/c1-11-14-6-7-21-19(10-25-12(2)23)16(14)9-17-15-8-13(24-3)4-5-18(15)22-20(11)17/h4-9,22H,10H2,1-3H3
Standard InChI Key: RKFJAZDWMUFMEF-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H69 (709 Activities)
NCI-H417 (34 Activities)
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NCI-H460 (60772 Activities)
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NCI-H358 (882 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: 0.31 |
References
| 1. Ruckdeschel JC, Modi SP, el-Hamouly W, Portuese E, Archer S.. (1992) N-methylcarbamate derivatives of ellipticine and olivacine with cytotoxic activity against four human lung cancer cell lines., 35 (26): [PMID:1479585] [10.1021/jm00104a011] |
Source
Source(1):